script for creating a psf given a protein and rtf

create_psf pdb_file rtf_file out_psf_file

create_psf create CHARMM formatted psf files from pdb files. The residues in the pdb file must have all atoms present. That is, the assumption is that you have used a program such as PDB2PQR to add missing atoms prior to use of this program. Additionally, it assumes all atoms and uniquely numbered and residues have unique number+insertion code.

CHARMM RTF files may be found by downloading the [topology files from Alex MacKerell] (http://mackerell.umaryland.edu/CHARMM_ff_params.html) or by using charmmgen from AmberTools.

David Hall david@acpharis.com

This work was partially funded by NIGMS grants R41GM097907 and R41GM101907